Theoretical investigation of the intermediate structures of catalytic cycles by the multi configurational theories
| Project/Area Number |
25410030
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Institute for Molecular Science |
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Principal Investigator |
KURASHIGE Yuki 分子科学研究所, 理論・計算分子科学研究領域, 助教 (30510242)
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2015: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2014: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Keywords | 電子状態理論 / 遷移金属錯体 / 金属酵素 / 量子化学計算 / 多参照理論 / 金属錯体 / EPR / 電子相関理論 / 密度行列繰り込み群 / 水分解反応 / 多参照電子相関理論 |
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| Outline of Final Research Achievements |
This study revealed many electronic properties, such as oxidation states and spin states of the metalloenzymes, which are directly associated with the mechanism of the catalytic reaction. We also revealed rich information contained in the wavefunctions on the catalytic ability of the cluster through an analysis for quantum entropy along the catalytic cycle. The results have brought us one step closer understanding how multi-nuclear complexes exhibit exceptional catalytic ability in metalloenzymes.
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Report
(4 results)
Research Products
(34 results)
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[Journal Article] A pentanuclear iron catalyst designed for water oxidation2016
Author(s)
Masaya Okamura, Mio Kondo, Reiko Kuga, Yuki Kurashige, Takeshi Yanai, Shinya Hayami, Vijayendran K. K. Praneeth, Masaki Yoshida, Ko Yoneda, Satoshi Kawata, and Shigeyuki Masaoka
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Journal Title
Nature
Volume: 530
Issue: 7591
Pages: 465-468
DOI
Related Report
Peer Reviewed / Acknowledgement Compliant
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[Journal Article] Acid/Base-Regulated Reversible Electron Transfer Disproportionation of N-N linked Bicarbazole and Biacridine Derivatives2015
Author(s)
Palash Pandit,† Koji Yamamoto,† (†: equally contributed) Toshikazu Nakamura, Katsuyuki Nishimura, Yuki Kurashige, Takeshi Yanai, Go Nakamura, Shigeyuki Masaoka, Ko Furukawa, Yumi Yakiyama, Masaki Kawano and Shuhei Higashibayashi
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Journal Title
Chemical Science
Volume: 印刷中
Issue: 7
Pages: 4160-4173
DOI
Related Report
Peer Reviewed / Open Access / Acknowledgement Compliant
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